myclobutanil_CONF5_octanol

Title:	myclobutanil_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207596
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
myclobutanil_CONF5_octanol
Cl	-3.260220	3.350028	0.174440
N	-0.543963	-2.381103	-0.596806
N	-1.619175	-1.963703	-1.269241
N	-2.220578	-3.338708	0.390827
N	1.777807	-1.703692	2.314477
C	1.209504	-0.696017	-0.030968
C	2.517744	-0.122472	-0.620722
C	0.767645	-1.885601	-0.921985
C	3.107427	1.040160	0.164287
C	0.099241	0.339498	0.063684
C	4.353752	1.626197	-0.494408
C	1.522621	-1.237166	1.294626
C	-0.269879	1.038450	-1.082761
C	-0.594553	0.585471	1.240580
C	5.536112	0.670797	-0.557508
C	-1.296384	1.965281	-1.056458
C	-1.629228	1.509984	1.283846
C	-0.917960	-3.198798	0.393163
C	-1.972034	2.193995	0.132690
C	-2.598159	-2.563657	-0.645488
H	2.309758	0.191793	-1.646810
H	3.236940	-0.941875	-0.693562
H	1.490558	-2.697340	-0.845419
H	0.745722	-1.562947	-1.961236
H	3.354815	0.719500	1.181706
H	2.357999	1.829698	0.264518
H	4.647482	2.519514	0.062773
H	4.103239	1.969758	-1.502900
H	0.237868	0.868744	-2.023445
H	-0.346826	0.063266	2.155673
H	6.417040	1.166033	-0.969329
H	5.337718	-0.198531	-1.186761
H	5.801907	0.303777	0.436507
H	-1.566570	2.498503	-1.957496
H	-2.154547	1.685855	2.212460
H	-0.220878	-3.667972	1.069928
H	-3.625292	-2.443443	-0.952488

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.731352
N2	C8	1.439298
N2	C18	1.337362
N2	N3	1.335093
N3	C20	1.306684
N4	C20	1.348043
N4	C18	1.310112
N5	C12	1.150158
C6	C8	1.550568
C6	C7	1.545398
C6	C10	1.521162
C6	C12	1.465634
C7	C9	1.521735
C7	H21	1.093104
C7	H22	1.092689
C8	H23	1.089672
C8	H24	1.088407
C9	C11	1.526645
C9	H25	1.095064
C9	H26	1.093187
C10	C13	1.392523
C10	C14	1.388142
C11	C15	1.521429
C11	H28	1.094462
C11	H27	1.093043
C13	C16	1.383264
C13	H29	1.082356
C14	C17	1.388218
C14	H30	1.082341
C15	H33	1.092436
C15	H32	1.091353
C15	H31	1.091279
C16	C19	1.386682
C16	H34	1.081294
C17	C19	1.382225
C17	H35	1.081302
C18	H36	1.078915
C20	H37	1.078750

Solvation input


CPCM Dielectric	-0.02840452Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1261.11304246	Eh
Nuclear Repulsion	1645.97206353	Eh
Electronic Energy	-2907.08510599	Eh
One Electron Energy	-4989.06070176	Eh
Two Electron Energy	2081.97559577	Eh
Potential Energy	-2518.04334435	Eh
Kinetic Energy	1256.93030189	Eh
Virial Ratio	2.00332774
Dispersion correction	-0.019868711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.58146	-32.69190	1.88956
y	-2.63002	3.16478	0.53476
z	-6.26716	4.48402	-1.78315
μ [Debye]			6.74223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.11304246	Eh
Final Single Point Energy	-1261.13291117
CPCM Dielectric	-0.02840452	Eh
Nuclear Repulsion	1645.97206353	Eh
Dispersion correction	-0.019868711	Eh

Report data

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